2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid

C17H12ClF3O3 — CID 172649191

IUPAC2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1-c1ccc(OC2CC2)c(Cl)c1
InChIInChI=1S/C17H12ClF3O3/c18-14-7-9(1-6-15(14)24-11-3-4-11)13-8-10(17(19,20)21)2-5-12(13)16(22)23/h1-2,5-8,11H,3-4H2,(H,22,23)
InChIKeyDPZANRKQCKUXPM-UHFFFAOYSA-N
MW356.73 g/mol
LogP5.27
Rot. Bonds4

About 2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid

2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid (PubChem CID 172649191) has the molecular formula C17H12ClF3O3 and a molecular weight of 356.73 g/mol. Its IUPAC name is 2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid
PubChem CID172649191
Molecular FormulaC17H12ClF3O3
Molecular Weight356.73 g/mol
Exact Mass356.04
IUPAC Name2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1-c1ccc(OC2CC2)c(Cl)c1
InChIInChI=1S/C17H12ClF3O3/c18-14-7-9(1-6-15(14)24-11-3-4-11)13-8-10(17(19,20)21)2-5-12(13)16(22)23/h1-2,5-8,11H,3-4H2,(H,22,23)
InChIKeyDPZANRKQCKUXPM-UHFFFAOYSA-N
XLogP5.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.73
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648600
2-(4-aminocyclohexyl)oxy-5-(trifluoromethyl)benzamide
CID 62808321
2-amino-1-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 167434690
3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
CID 161018051
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
2-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322333
5-chloro-2-(4-methylcyclohexyl)oxybenzoic acid
CID 55138471
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
2-cyclopropyloxy-4-(trifluoromethoxy)benzoic acid
CID 53465377
4-chloro-2-(3-chloro-4-fluorophenyl)benzoic acid
CID 53226934
2-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755397
5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid (CID 172649191) is 2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)cc1-c1ccc(OC2CC2)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is DPZANRKQCKUXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O3/c18-14-7-9(1-6-15(14)24-11-3-4-11)13-8-10(17(19,20)21)2-5-12(13)16(22)23/h1-2,5-8,11H,3-4H2,(H,22,23).
What are the key properties of 2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid?
2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 356.73 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyclopropyloxyphenyl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 172649191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).